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	hartrees
Energy at 0K	-189.140535
Energy at 298.15K	-189.143403
HF Energy	-189.140535
Nuclear repulsion energy	74.131361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4028	3625	77.14
2	A	3501	3150	5.57
3	A	3342	3008	22.26
4	A	1544	1390	35.90
5	A	1509	1358	44.65
6	A	1265	1139	16.68
7	A	1211	1090	58.65
8	A	971	874	27.92
9	A	692	622	45.73
10	A	477	429	9.68
11	A	212	191	17.10
12	A	91	82	253.94

Atom	x (Å)	y (Å)	z (Å)
C1	1.186	0.235	0.090
O2	0.047	-0.557	-0.051
O3	-1.109	0.299	-0.026
H4	1.091	1.268	-0.178
H5	2.083	-0.333	-0.055
H6	-1.795	-0.283	0.303

	C1	O2	O3	H4	H5	H6
C1		1.3943	2.2994	1.0716	1.0715	3.0327
O2	1.3943		1.4395	2.1059	2.0481	1.8956
O3	2.2994	1.4395		2.4085	3.2547	0.9573
H4	1.0716	2.1059	2.4085		1.8876	3.3106
H5	1.0715	2.0481	3.2547	1.8876		3.8945
H6	3.0327	1.8956	0.9573	3.3106	3.8945

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	108.456	O2	C1	H4	116.702
O2	C1	H5	111.658	O2	O3	H6	102.668
H4	C1	H5	123.477

All results from a given calculation for CH₂OOH (CH2OOH radical)

using model chemistry: HF/LANL2DZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.110
2	O	-0.284
3	O	-0.410
4	H	0.198
5	H	0.183
6	H	0.422

	x	y	z	Total
	0.050	-0.126	0.475	0.494
CHELPG
AIM
ESP

	x	y	z
x	4.161	-0.320	-0.129
y	-0.320	2.394	-0.109
z	-0.129	-0.109	1.188

<r²>	42.937
(<r²>)^1/2	6.553

All results from a given calculation for CH2OOH (CH2OOH radical)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for CH₂OOH (CH2OOH radical)